2-[(1-hydroxycyclohexyl)methyl]-4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 577801
• 分子式: C29H35N3O3
• 平均质量: 473.6065
• 单一同位素质量: 473.267842
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C2Cc3c(CC2)cccc3)CC1)CC1(O)CCCCC1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1CC1(O)CCCCC1)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C29H35N3O3/c33-27-24-9-6-10-25(26(24)28(34)32(27)20-29(35)13-4-1-5-14-29)31-17-15-30(16-18-31)23-12-11-21-7-2-3-8-22(21)19-23/h2-3,6-10,23,35H,1,4-5,11-20H2
• InChIKey: BRFQORKPLJXOCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-hydroxycyclohexyl)methyl]-4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(1-hydroxycyclohexyl)methyl]-4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-[(1-hydroxycyclohexyl)methyl]-4-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.373137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5831207
• LogD (pH = 7.4): 3.33351
• Log P: 4.4625583
• 摩尔折射率: 138.8347 cm^3
• 极化性: 52.288467 Å^3

Provided by Chembridge

• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -5.99